4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid

C21H22O4S — CID 89207019

IUPAC4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)cc1C(C=O)C(=O)C1CCC(C)C1
InChIInChI=1S/C21H22O4S/c1-12-3-4-16(9-12)20(23)18(11-22)17-10-19(26-13(17)2)14-5-7-15(8-6-14)21(24)25/h5-8,10-12,16,18H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyRGLSSOXPTQFNLO-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.71
Rot. Bonds6

About 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid

4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid (PubChem CID 89207019) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid
PubChem CID89207019
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Name4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid
SMILESCc1sc(-c2ccc(C(=O)O)cc2)cc1C(C=O)C(=O)C1CCC(C)C1
InChIInChI=1S/C21H22O4S/c1-12-3-4-16(9-12)20(23)18(11-22)17-10-19(26-13(17)2)14-5-7-15(8-6-14)21(24)25/h5-8,10-12,16,18H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyRGLSSOXPTQFNLO-UHFFFAOYSA-N
XLogP4.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid (CID 89207019) is 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid is Cc1sc(-c2ccc(C(=O)O)cc2)cc1C(C=O)C(=O)C1CCC(C)C1.
What is the InChIKey of 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid?
The InChIKey is RGLSSOXPTQFNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4S/c1-12-3-4-16(9-12)20(23)18(11-22)17-10-19(26-13(17)2)14-5-7-15(8-6-14)21(24)25/h5-8,10-12,16,18H,3-4,9H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid?
4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[1-(3-methylcyclopentyl)-1,3-dioxopropan-2-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 89207019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).